5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide

C25H18ClF2N5O3 — CID 126962609

IUPAC5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(34)31-22-11-21(25(35)30-14-12-36-13-14)32-33(22)15-5-2-1-3-6-15/h1-11,14H,12-13H2,(H,30,35)(H,31,34)
InChIKeyRKHSSNPZCQXCAJ-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.25
Rot. Bonds6

About 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962609) has the molecular formula C25H18ClF2N5O3 and a molecular weight of 509.90 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide
PubChem CID126962609
Molecular FormulaC25H18ClF2N5O3
Molecular Weight509.90 g/mol
Exact Mass509.11
IUPAC Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(34)31-22-11-21(25(35)30-14-12-36-13-14)32-33(22)15-5-2-1-3-6-15/h1-11,14H,12-13H2,(H,30,35)(H,31,34)
InChIKeyRKHSSNPZCQXCAJ-UHFFFAOYSA-N
XLogP4.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide (CID 126962609) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide is O=C(NC1COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is RKHSSNPZCQXCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(34)31-22-11-21(25(35)30-14-12-36-13-14)32-33(22)15-5-2-1-3-6-15/h1-11,14H,12-13H2,(H,30,35)(H,31,34).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 509.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(oxetan-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).